Information card for entry 1507541

Structure parameters

• Formula: C18 H24 N2 O5
• Calculated formula: C18 H24 N2 O5
• SMILES: C1([C@H](C(CC[C@H]1C)(C#N)C#N)CC(=O)C)(C(=O)OCC)C(=O)OCC.C1([C@@H](C(CC[C@@H]1C)(C#N)C#N)CC(=O)C)(C(=O)OCC)C(=O)OCC
• Title of publication: Short Total Syntheses of Both the Putative and Actual Structures of the Clerodane Diterpenoid (±)-Sacacarin by Double Annulation
• Authors of publication: Grossman, Robert B.; Rasne, Ravindra M.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 25
• Pages of publication: 4027
• a: 11.758 ± 0.001 Å
• b: 12.186 ± 0.001 Å
• c: 13.172 ± 0.001 Å
• α: 90°
• β: 91.495 ± 0.01°
• γ: 90°
• Cell volume: 1886.7 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No